乙炔基对苯腈取代芘衍生物光电性质的影响

采用密度泛函理论DFT/B3LYP等方法研究了乙炔基对苯腈取代芘衍生物1,6-二(4-氰基苯基)芘的结构和光电性质的影响.结果表明,1,6-二(2-(4-氰基苯基)乙炔基)芘的分子结构具有高度平面性,电子激发对该化合物的结构几乎无影响.与1,6-二(4-氰基苯基)芘相比,由于乙炔基的引入,1,6-二(2-(4-氰基苯基)乙炔基)芘的热力学稳定性提高,电子注入传输性能增强,能隙减小,光谱红移,且易于分子聚集发生,其不仅有望成为掺杂型发光材料,还有可能是潜在的电子型材料.

Effect on Optoelectronic Properties of Cyanophenyl Terminated Pyrene Derivatives from Ethynyl Substitution

Effect on structural and optoelectronic properties of 1,6-bis(4-cyanophenyl)pyrene from ethynyl substitution is studied by the quantum chemical methods, such as density functional theory. The results show that 1,6-bis(2-(4-cyanophenyl)ethynl)pyrene possesses a large planar configuration. Only a little change of coplanarity from the ground state to the excited state is found due to electronic excitation. Compared with 1,6-bis(4-cyanophenyl)pyrene, 1,6-bis(2-(4-cyanophenyl) ethynl)pyrene distinguishes itself by high thermal stability, high electron injection performance, small energy gap, red-shifted spectra and easy intermolecular aggregation. This suggests that it is expected to be a doped light-emitting material and a potential electronic material.